CALCULATION OF MAGNETIC RESPONSE PROPERTIES USING A CONTINUOUS SET OF GAUGE TRANSFORMATIONS

被引：875

作者：

KEITH, TA

BADER, RFW

机构：

[1] Department of Chemistry, McMaster University, Hamilton

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 210卷 / 1-3期

关键词：

D O I：

10.1016/0009-2614(93)89127-4

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A new method is described for the calculation of the magnetic susceptibility and nuclear magnetic shielding tensors using a separate gauge origin for each point in space to calculate the magnetically induced current, The method yields accurate three-dimensional induced molecular current distributions and correspondingly accurate values for the magnetic response properties. The method is easily implemented within existing coupled-perturbed Hartree-Fock programs.

引用

页码：223 / 231

页数：9

共 29 条

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